Molecule card · MolClass #44260

24783075

24783075: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24783075Mitochondrial Fusion · compound_name
MolClass ID: 44260
InChIKey: ODVIFKQHQXBSFB-UHFFFAOYSA-N
Canonical SMILES: CCc2c(C)sc(NC(=O)c1noc(C)c1[N+](=O)[O-])c2(C#N)
Standard InChI: InChI=1S/C13H12N4O4S/c1-4-8-7(3)22-13(9(8)5-14)15-12(18)10-11(17(19)20)6(2)21-16-10/h4H2,1-3H3,(H,15,18)
Stored Murcko scaffold: n1occc1[CH]Nc2sccc2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.325 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.652; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24783075